GENERAL INFO

Title: 000272852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.73533169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6310 -1.2044 -1.0670 1.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5554 -153.5940 -145.8822 -15.1247 -0.0195 2.2063

JOB |

Energies

Energy Value Units
SCF Done: -1165.73523421 Eh
Zero-point correction 0.351515 Eh
Thermal correction to Energy 0.372337 Eh
Thermal correction to Enthalpy 0.373281 Eh
Thermal correction to Gibbs Free Energy 0.298504 Eh
Sum of electronic and zero-point Energies -1165.383719 Eh
Sum of electronic and thermal Energies -1165.362897 Eh
Sum of electronic and thermal Enthalpies -1165.361953 Eh
Sum of electronic and thermal Free Energies -1165.436730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7125 1.1684 1.0554 1.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3824 -150.5993 -145.7331 16.0737 -0.5988 2.1948

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